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The structural and dynamical properties of the four a-helix bundle Due Ferri 1, which is a generic mimic of diiron proteins, have been explored using d. functional theory (DFT) based and hybrid quantum/classical mol. dynamics (QM/MM) simulations. Four quan ...
After the recent development of the theory of nonlinear dynamical systems and deterministic chaos and the introduction of one, in theory, simple method for computing the phase space, many researchers started to analyze electroencephalographic (EEG) signals ...
Stabilized finite elements on strongly anisotropic meshes are considered. The design of the stability coefficients is addressed for both the advection-diffusion and the Stokes problems when using continuous piecewise linear finite elements on triangles. Us ...
The single-crystal investigation of the self-hosting sigma-structure of beta-tantalum (beta-Ta) at 120 K (low-temperature, LT, structure) and at 293 K (RT-I before cooling and RT-II after cooling and rewarming; RT represents room temperature) shows that th ...
A review with 348 refs. In 1985, Car and Parrinello published a seminal article on an "Unified approach for mol. dynamics and d. functional theory". This paper established a basis for parameter-free mol. dynamics simulations in which all the interactions a ...
Beam distortion profiles are studied for scanning devices that have a single mirror with two rotational degrees of freedom (DOF), also named tip/tilt scanners. The case of a fast steering scanner used for high power material processing applications is stud ...
The applications to dynamic sports for an accurate analysis of trajectories represent a new perspective for carrier phase-based GPS positioning. Introduced in competitive skiing, the GPS technique provide all the qualitative data for a complete analysis of ...
The authors present a hybrid Car-Parrinello quantum mech./mol. mech. (QM/MM) approach that is capable of treating the dynamics of mol. systems in electronically excited states in complex environments. The potential energy surface in the excited state is de ...
A review. Ab initio mol. dynamics (MD) allows realistic simulations to be performed without adjustable parameters. In recent years, the technique has been used on an increasing no. of applications to biochem. systems. Here we describe the principles on whi ...
This paper develops a unified approach to the analysis and design of adaptive filters with error nonlinearities. In particular, the paper performs stability and steady-state analysis of this class of filters under weaker conditions than what is usually enc ...